mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 09:55:59 +02:00
Merge pull request #66 from scemama/master
Updated Pseudopotential and IRPF90/Ninja build
This commit is contained in:
Anthony Scemama
commit
379d552f53
|
|
@ -51,5 +51,7 @@ then
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|||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
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||||
else
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||||
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
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||||
# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
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# echo $PWD/BASIS
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fi
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|
|
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|
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@ -22,7 +22,7 @@ then
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fi
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rm -f -- ${QPACKAGE_ROOT}/bin/curl
|
||||
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${CURL_URL} CURL.tar.bz2
|
||||
${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${CURL_URL} CURL.tar.bz2
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||||
tar -jxf CURL.tar.bz2 && rm CURL.tar.bz2 ||exit 1
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cd ${CURL} || exit 1
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mv curl.ermine ${QPACKAGE_ROOT}/bin/curl
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|
|
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|
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@ -16,6 +16,6 @@ fi
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cd ${QPACKAGE_ROOT}
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rm -f -- scripts/${DOCOPT}{,c}
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT}
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${DOCOPT_URL} ${DOCOPT}
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mv ${DOCOPT} scripts/${DOCOPT}
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mv ${DOCOPT} scripts/${DOCOPT}
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|
|
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@ -15,7 +15,7 @@ fi
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cd ${QPACKAGE_ROOT}
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
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rm -rf EMSL_Basis
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mv ${BASE}-master EMSL_Basis
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|
|
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@ -16,7 +16,7 @@ fi
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cd ${QPACKAGE_ROOT}
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rm -rf -- EZFIO
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
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mv EZFIO-master EZFIO
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|
|
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|
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@ -17,7 +17,7 @@ fi
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cd ${QPACKAGE_ROOT}
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
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mv ${BASE}-master irpf90
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make -C irpf90 | tee install_irpf90.log
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|
|
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|
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@ -20,7 +20,7 @@ rm -f l${QPACKAGE_ROOT}/bin/m4
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if [[ -z ${M4} ]]
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then
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rm -f -- bin/m4
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${M4_URL} M4.tar.gz
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${M4_URL} M4.tar.gz
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tar -zxf M4.tar.gz && rm M4.tar.gz ||exit 1
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||||
cd m4* || exit 1
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./configure && make || exit 1
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|
|
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21
scripts/install/install_ninja.sh
Executable file
21
scripts/install/install_ninja.sh
Executable file
|
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@ -0,0 +1,21 @@
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#!/bin/bash
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#
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# Installs the ninja build system
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# Thu May 28 13:21:16 CEST 2015
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BASE="ninja"
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URL="https://github.com/martine/ninja/archive/master.tar.gz"
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if [[ -z ${QPACKAGE_ROOT} ]]
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then
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echo "The QPACKAGE_ROOT environment variable is not set."
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echo "Please reload the quantum_package.rc file."
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exit -1
|
||||
fi
|
||||
cd ${QPACKAGE_ROOT}
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
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tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
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rm -rf ${BASE}
|
||||
mv ${BASE}-master ${BASE}
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cd ${BASE}
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./configure.py --bootstrap
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|
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@ -45,7 +45,7 @@ then
|
|||
done
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||||
fi
|
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fi
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${QPACKAGE_ROOT}/scripts/fetch_from_web.py \
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${QPACKAGE_ROOT}/scripts/install/fetch_from_web.py \
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"https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh" opam_installer.sh
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chmod +x opam_installer.sh
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echo N | ./opam_installer.sh ${QPACKAGE_ROOT}/bin
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|
|
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|
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@ -23,12 +23,12 @@ DEPS="$NEEDED_MODULES"
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for M in ${DEPS}
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do
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# X is the list of external source files
|
||||
X=$(grep 'SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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X=$(grep '^SRC=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
|
||||
for f in ${X}
|
||||
do
|
||||
SRC+=" ${M}/${f}"
|
||||
done
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X=$(grep 'OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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X=$(grep '^OBJ=' "${QPACKAGE_ROOT}/src/${M}/Makefile" 2>/dev/null |cut -d '=' -f 2)
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for f in ${X}
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do
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OBJ+=" IRPF90_temp/${M}/${f/IRPF90_temp//}"
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|
|
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@ -3,7 +3,7 @@
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implicit none
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integer :: n_pt_sup
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integer :: prim_power_l_max
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include 'constants.F'
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include 'include/constants.F'
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prim_power_l_max = maxval(ao_power)
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n_pt_max_integrals = 24 * prim_power_l_max + 4
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n_pt_max_i_x = 8 * prim_power_l_max
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|
|
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|
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@ -1,6 +1,7 @@
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# Define here all new external source files and objects.Don't forget to prefix the
|
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# object files with IRPF90_temp/
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SRC=H_apply_template.f
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#SRC=H_apply_template.f
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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|
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@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
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! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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END_DOC
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integer,intent(in) :: dim
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include 'constants.F'
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include 'include/constants.F'
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double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
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double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
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integer, intent(in) :: iorder_p(3)
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|
|
@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
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integer :: n_pt_sup
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double precision :: p,q,denom,coeff
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double precision :: I_f
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include 'constants.F'
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include 'include/constants.F'
|
||||
if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
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ERI = 0.d0
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||||
return
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|
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@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
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integer, intent(in) :: a_x,d_x
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double precision, intent(in) :: P_center, Q_center
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double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(out) :: d(0:max_dim)
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double precision :: accu
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accu = 0.d0
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|
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@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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! recursive function involved in the bielectronic integral
|
||||
END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: a,c
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|
|
@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
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! recursive function involved in the bielectronic integral
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END_DOC
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: a,c
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|
|
@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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! recursive function involved in the bielectronic integral
|
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END_DOC
|
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integer , intent(in) :: n_pt_in
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include 'constants.F'
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include 'include/constants.F'
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double precision,intent(inout) :: d(0:max_dim)
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integer,intent(inout) :: nd
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integer, intent(in) :: c
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|
|
@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
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! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
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integer , intent(in) :: n_pt_in
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
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double precision,intent(inout) :: d(0:max_dim)
|
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integer,intent(inout) :: nd
|
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integer, intent(in) :: c
|
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|
|
@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
|||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: dim
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
|
|
|
|||
|
|
@ -148,7 +148,7 @@ double precision :: P_center(3)
|
|||
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
|
||||
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
|
||||
double precision :: V_e_n,const_factor,dist_integral,tmp
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
if ( (A_center(1)/=B_center(1)).or. &
|
||||
(A_center(2)/=B_center(2)).or. &
|
||||
(A_center(3)/=B_center(3)).or. &
|
||||
|
|
@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
|
|||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: a,c
|
||||
double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
double precision :: X(0:max_dim)
|
||||
double precision :: Y(0:max_dim)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
|
||||
|
|
@ -417,7 +417,7 @@ end
|
|||
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
|
||||
implicit none
|
||||
integer , intent(in) :: dim
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: c
|
||||
|
|
@ -492,7 +492,7 @@ implicit none
|
|||
double precision :: alpha
|
||||
integer :: n
|
||||
double precision :: dble_fact
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
|
||||
!if(iand(n,1).eq.1)then
|
||||
! int_gaus_pol= 0.d0
|
||||
|
|
@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
|
|||
implicit none
|
||||
double precision :: alpha, fact
|
||||
integer :: n
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
if(iand(n,1).eq.1)then
|
||||
V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
|
||||
else
|
||||
|
|
@ -549,7 +549,7 @@ implicit none
|
|||
!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
|
||||
integer :: n,m,i
|
||||
double precision :: Wallis, prod
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
V_theta = 0.d0
|
||||
prod = 1.d0
|
||||
do i = 0,ishft(n,-1)-1
|
||||
|
|
@ -565,7 +565,7 @@ double precision function Wallis(n)
|
|||
implicit none
|
||||
double precision :: fact
|
||||
integer :: n,p
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
if(iand(n,1).eq.0)then
|
||||
Wallis = fact(ishft(n,-1))
|
||||
Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)
|
||||
|
|
|
|||
|
|
@ -20,6 +20,51 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
.PHONY: default silent
|
||||
|
||||
export
|
||||
ifneq ($(IN_MAKE),1)
|
||||
|
||||
default:
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@ OPENMP =1
|
|||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90_FLAGS+= --align=32
|
||||
IRPF90_FLAGS+= --align=32
|
||||
FC = ifort -g
|
||||
#FC = cache_compile.py ifort -g # Accelerates compilation
|
||||
FCFLAGS=
|
||||
|
|
@ -13,6 +13,7 @@ FCFLAGS+= -ip
|
|||
FCFLAGS+= -opt-prefetch
|
||||
FCFLAGS+= -ftz
|
||||
MKL=-mkl=parallel
|
||||
NINJA=ninja
|
||||
|
||||
ifeq ($(PROFILE),1)
|
||||
FC += -p -g
|
||||
|
|
|
|||
|
|
@ -1,6 +1,7 @@
|
|||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=perturbation_template.f
|
||||
SRC=
|
||||
#SRC=perturbation_template.f
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
|
|
|
|||
|
|
@ -59,19 +59,25 @@ default: False
|
|||
type: integer
|
||||
doc: Nb of points of the QMC grid
|
||||
interface: input
|
||||
default: 100
|
||||
default: 1000
|
||||
|
||||
[pseudo_grid_rmax]
|
||||
type: double precision
|
||||
doc: R_maxof the QMC grid
|
||||
interface: input
|
||||
default: 4.0
|
||||
default: 10.0
|
||||
|
||||
[pseudo_grid]
|
||||
[ao_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
size: (pseudo.pseudo_grid_size,ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num)
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[mo_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[pseudo_matrix]
|
||||
type: double precision
|
||||
|
|
|
|||
|
|
@ -8,6 +8,39 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
|
||||
Pseudo-potential
|
||||
|
||||
`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
|
||||
Local pseudo-potential
|
||||
|
||||
`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
|
||||
Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||
.br
|
||||
<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
|
||||
`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
|
||||
Undocumented
|
||||
|
||||
`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
|
||||
Pseudo-potential expressed in the basis of ao products
|
||||
|
||||
`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
|
||||
Write the pseudo_potential into the EZFIO file
|
||||
|
||||
`save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
|
|
|
|||
|
|
@ -220,9 +220,9 @@ END_PROVIDER
|
|||
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num) ]
|
||||
BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
|
||||
|
|
@ -249,19 +249,19 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
|
|||
r(j) = r(j-1) + dr
|
||||
enddo
|
||||
|
||||
pseudo_grid = 0.d0
|
||||
do k=1,nucl_num
|
||||
c(1:3) = nucl_coord(k,1:3)
|
||||
do l=0,pseudo_lmax
|
||||
do i=1,ao_num
|
||||
a(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||||
n_a(1:3) = ao_power(i,1:3)
|
||||
do j=1,pseudo_grid_size
|
||||
ao_pseudo_grid = 0.d0
|
||||
do j=1,pseudo_grid_size
|
||||
do k=1,nucl_num
|
||||
c(1:3) = nucl_coord(k,1:3)
|
||||
do l=0,pseudo_lmax
|
||||
do i=1,ao_num
|
||||
a(1:3) = nucl_coord(ao_nucl(i),1:3)
|
||||
n_a(1:3) = ao_power(i,1:3)
|
||||
do p=1,ao_prim_num(i)
|
||||
g_a = ao_expo_ordered_transp(p,i)
|
||||
do m=-l,l
|
||||
y = ylm_orb(l,m,c,a,n_a,g_a,r(j))
|
||||
pseudo_grid(j,i,m,l,k) = pseudo_grid(j,i,m,l,k) + &
|
||||
ao_pseudo_grid(i,m,l,k,j) = ao_pseudo_grid(i,m,l,k,j) + &
|
||||
ao_coef_normalized_ordered_transp(p,i)*y
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -273,3 +273,69 @@ BEGIN_PROVIDER [ double precision, pseudo_grid, (pseudo_grid_size,ao_num,-pseudo
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
|
||||
!
|
||||
! <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
|
||||
! title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
|
||||
END_DOC
|
||||
! l,m : Y(l,m) parameters
|
||||
! c(3) : pseudopotential center
|
||||
! a(3) : Atomic Orbital center
|
||||
! n_a(3) : Powers of x,y,z in the Atomic Orbital
|
||||
! g_a : Atomic Orbital exponent
|
||||
! r : Distance between the Atomic Orbital center and the considered point
|
||||
double precision, external :: ylm_orb
|
||||
integer :: n_a(3)
|
||||
double precision :: a(3), c(3), g_a
|
||||
integer :: i,j,k,l,m,n,p
|
||||
double precision :: r(pseudo_grid_size), dr, Ulc
|
||||
double precision :: y
|
||||
|
||||
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
||||
r(1) = 0.d0
|
||||
do j=2,pseudo_grid_size
|
||||
r(j) = r(j-1) + dr
|
||||
enddo
|
||||
|
||||
mo_pseudo_grid = 0.d0
|
||||
do n=1,pseudo_grid_size
|
||||
do k=1,nucl_num
|
||||
do l=0,pseudo_lmax
|
||||
do m=-l,l
|
||||
do j=1,mo_tot_num
|
||||
do i=1,ao_num
|
||||
mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
|
||||
ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
double precision function test_pseudo_grid_ao(i,j)
|
||||
implicit none
|
||||
integer, intent(in) :: i,j
|
||||
integer :: k,l,m,n
|
||||
double precision :: r, dr,u
|
||||
dr = pseudo_grid_rmax/dble(pseudo_grid_size)
|
||||
|
||||
test_pseudo_grid_ao = 0.d0
|
||||
r = 0.d0
|
||||
do k=1,pseudo_grid_size
|
||||
do n=1,nucl_num
|
||||
do l = 0,pseudo_lmax
|
||||
u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
|
||||
do m=-l,l
|
||||
test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
r = r+dr
|
||||
enddo
|
||||
end
|
||||
|
|
|
|||
|
|
@ -4,7 +4,8 @@ subroutine write_pseudopotential
|
|||
! Write the pseudo_potential into the EZFIO file
|
||||
END_DOC
|
||||
! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
|
||||
call ezfio_set_pseudo_pseudo_grid(pseudo_grid)
|
||||
! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
|
||||
call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
program save_for_qmc
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
! call save_dets_qmcchem
|
||||
call write_spindeterminants
|
||||
! call write_pseudopotential
|
||||
! call save_aux_basis
|
||||
if (do_pseudo) then
|
||||
call write_pseudopotential
|
||||
endif
|
||||
end
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
|
|||
! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
|
|
@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
|||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
|
|
@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
|
|||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
|
||||
double precision function rinteg(n,u)
|
||||
implicit double precision(a-h,o-z)
|
||||
include 'constants.F'
|
||||
include '../include/constants.F'
|
||||
! pi=dacos(-1.d0)
|
||||
ichange=1
|
||||
factor=1.d0
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@ end
|
|||
|
||||
subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'include/constants.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
|
|||
# O p t #
|
||||
# ~#~#~ #
|
||||
|
||||
precision = 2.e-7
|
||||
precision = 5.e-7
|
||||
|
||||
# A test get a geo file and a basis file.
|
||||
# A global dict containt the result for this test
|
||||
|
|
@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
|
|||
|
||||
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
|
||||
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
|
||||
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982530413317)
|
||||
ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# G l o b a l _ v a r i a b l e #
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user